GENERAL INFO

Title: 000266167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -838.822463160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4963 3.6561 1.0129 4.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2399 -108.9925 -115.7796 -9.6610 5.0162 -0.9994

JOB |

Energies

Energy Value Units
SCF Done: -838.822463882 Eh
Zero-point correction 0.256302 Eh
Thermal correction to Energy 0.273270 Eh
Thermal correction to Enthalpy 0.274214 Eh
Thermal correction to Gibbs Free Energy 0.209429 Eh
Sum of electronic and zero-point Energies -838.566162 Eh
Sum of electronic and thermal Energies -838.549194 Eh
Sum of electronic and thermal Enthalpies -838.548250 Eh
Sum of electronic and thermal Free Energies -838.613035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5042 -3.6176 1.1258 4.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7052 -108.9395 -116.0055 -10.2226 -3.9584 0.7486

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